ACCESSION: UF027813
RECORD_TITLE: 3-Nitro-7H-benz(de)anthracen-7-one; APCI-ITFT; MS2; CE: 150; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 278
CH$NAME: 3-Nitro-7H-benz(de)anthracen-7-one
CH$NAME: 3-nitro-7-benzo[b]phenalenone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H9NO3
CH$EXACT_MASS: 275.0582
CH$SMILES: c1ccc2c(c1)c1c3c(c(cc1)[N+](=O)[O-])cccc3C2=O
CH$IUPAC: InChI=1S/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H
CH$LINK: CAS 17117-34-9
CH$LINK: PUBCHEM CID:2825690
CH$LINK: INCHIKEY QAJOWHGESRCVLY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2103821
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 0.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 276.06403
MS$FOCUSED_ION: PRECURSOR_M/Z 276.06552
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  115.0541 2510.5 4
  126.0463 3166.5 5
  128.062 2316.4 3
  139.0542 2914.5 4
  150.0463 20853.3 34
  151.0542 21058.8 34
  152.0619 93121.9 152
  163.0541 30183 49
  169.0647 14293.4 23
  174.0464 8105.2 13
  175.0542 22947.3 37
  176.0619 94922.4 155
  177.0698 4483.9 7
  179.0603 13889.4 22
  187.0542 19380.8 31
  188.062 18659.8 30
  189.0698 99226.5 162
  192.0571 3564.1 5
  193.0647 9822.9 16
  198.0468 1167.3 1
  199.0543 9259.5 15
  200.0619 609525.1 999
  201.0697 171719.2 281
  202.0775 134360.1 220
  203.0602 11595.2 19
  205.0646 32963 54
  217.0646 2286.9 3
  229.0647 1813.9 2
  229.076 11424.3 18
